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Chemical ID: 6135913
Chemical ID:
6135913
Name [?]:
2-(4-chlorophenyl)imino-N-ethyl-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)Cl)S1)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H22ClN3O3S/c1-3-23-20(27)18-12-19(26)25(13-14-4-10-17(28-2)11-5-14)21(29-18)24-16-8-6-15(22)7-9-16/h4-11,18H,3,12-13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,23,27,15,17,14,18,24,26,7,21,22,16,13,25,6,8,4,11,19,3,12,10,9,5,28,20/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCNCOCCCONCNCCCCCCClSCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s6s11;s10;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2876 |
Area: | 639.043 |
Solvation: | -4.68844 |
Coulombic: | -50.5033 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.936 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.96 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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